1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 789932
• 分子式: C18H22N2OS2
• 平均质量: 346.51008
• 单一同位素质量: 346.11735533
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H22N2OS2/c1-12-6-4-5-7-16(12)23-15-8-10-20(11-9-15)18(21)17-13(2)19-14(3)22-17/h4-7,15H,8-11H2,1-3H3
• InChIKey: LPOKHPBTJCELIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0607808
• LogD (pH = 7.4): 3.0608692
• Log P: 3.0608704
• 摩尔折射率: 98.374 cm^3
• 极化性: 37.354023 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.29
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3